benzyl 4-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate

C31H37N7O7 — CID 44550030

IUPACbenzyl 4-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate
SMILESC[C@H](NC(=O)N1CCN(C(=O)OCc2ccccc2)CC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N1CCCc2ccccc21
InChIInChI=1S/C31H37N7O7/c1-22(33-30(43)35-16-18-36(19-17-35)31(44)45-21-23-8-3-2-4-9-23)29(42)34-38(20-26(32)39)28(41)14-13-27(40)37-15-7-11-24-10-5-6-12-25(24)37/h2-6,8-10,12-14,22H,7,11,15-21H2,1H3,(H2,32,39)(H,33,43)(H,34,42)/b14-13+/t22-/m0/s1
InChIKeyUMZTWHTVVNXFOQ-TWLJRWAQSA-N
MW619.68 g/mol
LogP0.92
Rot. Bonds8

About benzyl 4-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate

benzyl 4-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate (PubChem CID 44550030) has the molecular formula C31H37N7O7 and a molecular weight of 619.68 g/mol. Its IUPAC name is benzyl 4-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate
PubChem CID44550030
Molecular FormulaC31H37N7O7
Molecular Weight619.68 g/mol
Exact Mass619.28
IUPAC Namebenzyl 4-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate
SMILESC[C@H](NC(=O)N1CCN(C(=O)OCc2ccccc2)CC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N1CCCc2ccccc21
InChIInChI=1S/C31H37N7O7/c1-22(33-30(43)35-16-18-36(19-17-35)31(44)45-21-23-8-3-2-4-9-23)29(42)34-38(20-26(32)39)28(41)14-13-27(40)37-15-7-11-24-10-5-6-12-25(24)37/h2-6,8-10,12-14,22H,7,11,15-21H2,1H3,(H2,32,39)(H,33,43)(H,34,42)/b14-13+/t22-/m0/s1
InChIKeyUMZTWHTVVNXFOQ-TWLJRWAQSA-N
XLogP0.92
TPSA174.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.68
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl 4-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate (CID 44550030) is benzyl 4-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate is C[C@H](NC(=O)N1CCN(C(=O)OCc2ccccc2)CC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N1CCCc2ccccc21.
What is the InChIKey of benzyl 4-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is UMZTWHTVVNXFOQ-TWLJRWAQSA-N. The full InChI is InChI=1S/C31H37N7O7/c1-22(33-30(43)35-16-18-36(19-17-35)31(44)45-21-23-8-3-2-4-9-23)29(42)34-38(20-26(32)39)28(41)14-13-27(40)37-15-7-11-24-10-5-6-12-25(24)37/h2-6,8-10,12-14,22H,7,11,15-21H2,1H3,(H2,32,39)(H,33,43)(H,34,42)/b14-13+/t22-/m0/s1.
What are the key properties of benzyl 4-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate?
benzyl 4-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 619.68 g/mol, XLogP of 0.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 44550030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).